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幸运兔

木虫 (小有名气)

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虫号: 1213200
注册: 2011-02-25
性别: MM
专业: 理论和计算化学

[求助] 高斯刚性扫面出问题，

我想变化分子的两个二面角，其他结构信息不进行更改，看看，随着这两个二面角进行更动，相应的跃迁能以及振子强度如何变化。但是总是出错，以下是我的部分输入文件：
%chk=cam_c2v_scan.chk
%mem=900MW
#p  cam-b3lyp/6-31g**  scan nosymm td(nstates=6,NonEqSolv)  scrf=(solvent=n,n-DiMethylFormamide,pcm)

carbazole_s 6311gdp thf

0 1
C
C                1          B1
C                2          B2 1          A1
C                3          B3 2          A2 1          D1 0
C                4          B4 3          A3 2          D2 0
C                3          B5 2          A4 1          D3 0
.............

D42       180.00000000 8 30.0
D43          0.00000000
D44       180.00000000
D45       180.00000000
D46       180.00000000
D47       180.00000000
D48       180.00000000
D49       180.00000000
D50       180.00000000

.......
输出文件提示如下：
Initial guess read from the read-write file.
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
Generating alternative initial guess.
Harris functional with IExCor=20419 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn=       1 AccDes= 0.00D+00
HarFok:  IExCor=20419 AccDes= 0.00D+00 IRadAn=       1 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Spurious integrated density or basis function:
NE=  312 NElCor= 0 El error=5.54D-02 rel=1.78D-04 Tolerance=1.00D-03
Shell 173    absolute error=1.23D-02             Tolerance=1.20D-02
Shell 155    signed error=2.70D-04             Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in /global/apps/gaussian/09.c01/linda-exe/../l401.exel at Mon Jun 22 09:47:54 2015.
Job cpu time:  0 days  0 hours  0 minutes 58.5 seconds.
File lengths (MBytes):  RWF= 5964 Int=    0 D2E=    0 Chk= 574 Scr=    1
failed to open execfile
(END)

求助，这种情况该如何解决，拜托大家

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